3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione

C13H12N4S — CID 1234247

IUPAC3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCc1n[nH]c(=S)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C13H12N4S/c1-8-11-9(2)17(10-6-4-3-5-7-10)16-12(11)13(18)15-14-8/h3-7H,1-2H3,(H,15,18)
InChIKeyNISDHZGGBVRCCW-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.09
Rot. Bonds1

About 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione

3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (PubChem CID 1234247) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.

Molecular Properties

Compound Name3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
PubChem CID1234247
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCc1n[nH]c(=S)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C13H12N4S/c1-8-11-9(2)17(10-6-4-3-5-7-10)16-12(11)13(18)15-14-8/h3-7H,1-2H3,(H,15,18)
InChIKeyNISDHZGGBVRCCW-UHFFFAOYSA-N
XLogP3.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The IUPAC name of 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (CID 1234247) is 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.
What is the SMILES notation for 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The canonical SMILES for 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is Cc1n[nH]c(=S)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The InChIKey is NISDHZGGBVRCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-8-11-9(2)17(10-6-4-3-5-7-10)16-12(11)13(18)15-14-8/h3-7H,1-2H3,(H,15,18).
What are the key properties of 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione has a molecular weight of 256.33 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is sourced from PubChem (CID 1234247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).